Computational Studies of Schiff Bases of Dapsone
David OlubodunDapsone is a well-established antibiotic drug used to treat leprosy. However, research on its schiff bases derivatives is limited. This study aimed to characterize these derivatives in terms of their properties and potential as antibiotic agents. A series of ten schiff bases of dapsone were computationally designed and subjected to in-depth analysis. These derivatives were evaluated across multiple parameters including physicochemical properties, pharmacokinetic behavior, toxicological profile, and potential interactions with a biological target. To achieve this, computational methodologies were employed. Computational studies were conducted to evaluate the potential of the schiff bases of dapsone as drug candidates. The compounds' electronic properties and reactivity were assessed using the Spartan'14 software package. Density Functional Theory (DFT) calculations at the B3LYP/6-31G* level were employed for further refinement. Drug-likeness was evaluated based on Lipinski's Rule of Five, while ADMET properties and toxicity profiles were predicted using computational tools. Molecular docking simulations against reductase (PDB ID: 1zid) were performed to assess the compounds' potential as antibiotic agents. Several derivatives exhibited promising drug-like properties, acceptable toxicity profiles, and favorable binding affinities to the target protein, suggesting their potential as lead compounds for further development. Physicochemical properties including partition coefficient (logP), total energy, dipole moment, and polarizability were computed for the compounds. Pharmacokinetic properties, encompassing absorption (HIA), distribution (including skin permeability and plasma protein binding), metabolism, excretion, and toxicity, were predicted using the Pre-ADMET online platform. Additionally, toxicity endpoints such as LC 50 were estimated using the T.E.S.T 4.2 software